1-[3-[3-(4-chlorophenoxy)propoxy]propyl]-3-methylpiperidine

C18H28ClNO2 — CID 42629969

IUPAC1-[3-[3-(4-chlorophenoxy)propoxy]propyl]-3-methylpiperidine
SMILESCC1CCCN(CCCOCCCOc2ccc(Cl)cc2)C1
InChIInChI=1S/C18H28ClNO2/c1-16-5-2-10-20(15-16)11-3-12-21-13-4-14-22-18-8-6-17(19)7-9-18/h6-9,16H,2-5,10-15H2,1H3
InChIKeyYKJVHLDFPGYUPD-UHFFFAOYSA-N
MW325.88 g/mol
LogP4.25
Rot. Bonds9

About 1-[3-[3-(4-chlorophenoxy)propoxy]propyl]-3-methylpiperidine

1-[3-[3-(4-chlorophenoxy)propoxy]propyl]-3-methylpiperidine (PubChem CID 42629969) has the molecular formula C18H28ClNO2 and a molecular weight of 325.88 g/mol. Its IUPAC name is 1-[3-[3-(4-chlorophenoxy)propoxy]propyl]-3-methylpiperidine.

Molecular Properties

Compound Name1-[3-[3-(4-chlorophenoxy)propoxy]propyl]-3-methylpiperidine
PubChem CID42629969
Molecular FormulaC18H28ClNO2
Molecular Weight325.88 g/mol
Exact Mass325.18
IUPAC Name1-[3-[3-(4-chlorophenoxy)propoxy]propyl]-3-methylpiperidine
SMILESCC1CCCN(CCCOCCCOc2ccc(Cl)cc2)C1
InChIInChI=1S/C18H28ClNO2/c1-16-5-2-10-20(15-16)11-3-12-21-13-4-14-22-18-8-6-17(19)7-9-18/h6-9,16H,2-5,10-15H2,1H3
InChIKeyYKJVHLDFPGYUPD-UHFFFAOYSA-N
XLogP4.25
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.88
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-chlorophenoxy)propoxy]propyl]-3-methylpiperidine?
The IUPAC name of 1-[3-[3-(4-chlorophenoxy)propoxy]propyl]-3-methylpiperidine (CID 42629969) is 1-[3-[3-(4-chlorophenoxy)propoxy]propyl]-3-methylpiperidine.
What is the SMILES notation for 1-[3-[3-(4-chlorophenoxy)propoxy]propyl]-3-methylpiperidine?
The canonical SMILES for 1-[3-[3-(4-chlorophenoxy)propoxy]propyl]-3-methylpiperidine is CC1CCCN(CCCOCCCOc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[3-[3-(4-chlorophenoxy)propoxy]propyl]-3-methylpiperidine?
The InChIKey is YKJVHLDFPGYUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClNO2/c1-16-5-2-10-20(15-16)11-3-12-21-13-4-14-22-18-8-6-17(19)7-9-18/h6-9,16H,2-5,10-15H2,1H3.
What are the key properties of 1-[3-[3-(4-chlorophenoxy)propoxy]propyl]-3-methylpiperidine?
1-[3-[3-(4-chlorophenoxy)propoxy]propyl]-3-methylpiperidine has a molecular weight of 325.88 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-chlorophenoxy)propoxy]propyl]-3-methylpiperidine is sourced from PubChem (CID 42629969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).